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Novel US-CpHMD Protocol to Study the Protonation-Dependent Mechanism of the ATP/ADP Carrier

[Image: see text] We have designed a protocol combining constant-pH molecular dynamics (CpHMD) simulations with an umbrella sampling (US) scheme (US-CpHMD) to study the mechanism of ADP/ATP transport (import and export) by their inner mitochondrial membrane carrier protein [ADP/ATP carrier (AAC)]. T...

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Detalles Bibliográficos
Autores principales:	Oliveira, Nuno F. B., Machuqueiro, Miguel
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9775199/ https://www.ncbi.nlm.nih.gov/pubmed/35442654 http://dx.doi.org/10.1021/acs.jcim.2c00233

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